GENERAL INFO

Title: 000110089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.973658312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6027 -4.0379 2.6542 6.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3307 -85.8364 -99.2215 16.6379 -3.5550 -0.6572

JOB |

Energies

Energy Value Units
SCF Done: -762.973622347 Eh
Zero-point correction 0.259595 Eh
Thermal correction to Energy 0.275936 Eh
Thermal correction to Enthalpy 0.276881 Eh
Thermal correction to Gibbs Free Energy 0.214878 Eh
Sum of electronic and zero-point Energies -762.714027 Eh
Sum of electronic and thermal Energies -762.697686 Eh
Sum of electronic and thermal Enthalpies -762.696742 Eh
Sum of electronic and thermal Free Energies -762.758744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6389 -4.5210 1.6051 6.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2728 -85.8717 -98.9676 17.3499 -0.7026 2.0181

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